EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	YTRPFWMXDNQTCX-UHFFFAOYSA-N
Smiles	COCCCOc1cc(CC(CC(N=[N+]=[N-])C2CC(C(C)C)C(=O)O2)C(C)C)ccc1OC
InChI	InChI=1S/C25H39N3O5/c1-16(2)19(14-21(27-28-26)23-15-20(17(3)4)25(29)33-23)12-18-8-9-22(31-6)24(13-18)32-11-7-10-30-5/h8-9,13,16-17,19-21,23H,7,10-12,14-15H2,1-6H3

InChI Key

YTRPFWMXDNQTCX-UHFFFAOYSA-N

Smiles

COCCCOc1cc(CC(CC(N=[N+]=[N-])C2CC(C(C)C)C(=O)O2)C(C)C)ccc1OC

InChI

InChI=1S/C25H39N3O5/c1-16(2)19(14-21(27-28-26)23-15-20(17(3)4)25(29)33-23)12-18-8-9-22(31-6)24(13-18)32-11-7-10-30-5/h8-9,13,16-17,19-21,23H,7,10-12,14-15H2,1-6H3

Property Name	Value
Molecular Formula	C25H39N3O5
Molecular Weight	461.29
AlogP	5.58
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	102.75
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H39N3O5

Molecular Weight

461.29

AlogP

5.58

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

102.75

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	324763-46-4
NORMAN SUSDAT
PubChem	20725260
ChemSpider	9950256.0

Resources

Reference

CAS NUMBER

324763-46-4

NORMAN SUSDAT

PubChem

20725260

ChemSpider

9950256.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

(3S,5S)-5-[(1S,3S)-1-AZIDO-3-{[4-METHOXY-3-(3-METHOXYPROPOXY)PHENYL]METHYL}-4-METHYLPENTYL]-3-(PROPAN-2-YL)OXOLAN-2-ONE

Structure

Physicochemical Descriptors

Cross References